Materials id 23915 / Ca2Al3Si3HO13 / Pnma (62)
==============================================================================
- Date page updated: 2018-4-17
- Space group type: Pnma (62) / -P 2ac 2n
- Number of formula units (Z): 4
- Phonon raw data: :download:`mp-23915-20180417.tar.lzma <./mp-23915-20180417.tar.lzma>`
- Link to Materials Project: `https://www.materialsproject.org/materials/mp-23915/ `_
Phonon band structure
----------------------
.. image:: mp-23915-band.png
Phonon DOS
-----------
.. image:: mp-23915-dos.png
Thermal properties at constant volume
--------------------------------------
Imaginary modes are excluded if they exist.
.. image:: mp-23915-tprops.png
POSCAR.yaml
----------------
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
::
lattice:
- [ 16.2637753399999987, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.5408978800000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.9725418900000005 ] # c
points:
- symbol: H # 1
coordinates: [ 0.7677628399999999, 0.2500000000000000, 0.5309066900000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.2322371600000000, 0.7500000000000000, 0.4690933100000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.7322371600000001, 0.7500000000000000, 0.0309066900000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.2677628400000000, 0.2500000000000000, 0.9690933100000000 ]
mass: 1.007940
- symbol: O # 5
coordinates: [ 0.7635847500000000, 0.2500000000000000, 0.4296936900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2364152500000000, 0.7500000000000000, 0.5703063100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7364152500000000, 0.7500000000000000, 0.9296936900000000 ]
mass: 15.999400
- symbol: O # 8
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mass: 15.999400
- symbol: O # 9
coordinates: [ 0.9195867400000000, 0.7500000000000000, 0.0563329500000000 ]
mass: 15.999400
- symbol: O # 10
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mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5804132600000000, 0.2500000000000000, 0.5563329500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4195867400000000, 0.7500000000000000, 0.4436670500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4964145600000000, 0.7500000000000000, 0.2022092400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5035854400000001, 0.2500000000000000, 0.7977907600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0035854400000000, 0.2500000000000000, 0.7022092400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9964145599999999, 0.7500000000000000, 0.2977907600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4896301800000000, 0.2500000000000000, 0.3350452000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5103698200000000, 0.7500000000000000, 0.6649548000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0103698200000000, 0.7500000000000000, 0.8350452000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9896301800000000, 0.2500000000000000, 0.1649548000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7698823900000000, 0.7500000000000000, 0.4403571400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2301176100000000, 0.2500000000000000, 0.5596428600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7301176100000000, 0.2500000000000000, 0.9403571400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2698823900000000, 0.7500000000000000, 0.0596428600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7281510800000000, 0.2500000000000000, 0.1886841700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2718489200000000, 0.7500000000000000, 0.8113158300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.7718489200000000, 0.7500000000000000, 0.6886841700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.2281510800000000, 0.2500000000000000, 0.3113158300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.7196457900000000, 0.7500000000000000, 0.1962363700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2803542100000000, 0.2500000000000000, 0.8037636300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7803542100000000, 0.2500000000000000, 0.6962363700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2196457900000000, 0.7500000000000000, 0.3037636300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.1413189800000000, 0.4934504000000000, 0.7416262100000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8586810200000000, 0.9934504000000000, 0.2583737900000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3586810200000000, 0.5065496000000000, 0.2416262100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6413189800000000, 0.0065496000000000, 0.7583737900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.8586810200000000, 0.5065496000000000, 0.2583737900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.1413189800000000, 0.0065496000000000, 0.7416262100000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6413189800000000, 0.4934504000000000, 0.7583737900000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3586810200000000, 0.9934504000000000, 0.2416262100000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.3986312800000000, 0.5108782100000000, 0.9318336500000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.6013687200000000, 0.0108782100000000, 0.0681663500000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.1013687200000000, 0.4891217900000000, 0.4318336500000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.8986312800000000, 0.9891217900000000, 0.5681663500000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.6013687200000000, 0.4891217900000000, 0.0681663500000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.3986312800000000, 0.9891217900000000, 0.9318336500000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.8986312800000000, 0.5108782100000000, 0.5681663500000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.1013687200000000, 0.0108782100000000, 0.4318336500000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.3708470300000000, 0.4947006600000000, 0.6489698300000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.6291529700000000, 0.9947006600000000, 0.3510301700000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.1291529700000000, 0.5052993400000000, 0.1489698300000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.8708470300000000, 0.0052993400000000, 0.8510301700000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.6291529700000000, 0.5052993400000000, 0.3510301700000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.3708470300000000, 0.0052993400000000, 0.6489698300000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.8708470300000000, 0.4947006600000000, 0.8510301700000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.1291529700000000, 0.9947006600000000, 0.1489698300000000 ]
mass: 15.999400
- symbol: Al # 57
coordinates: [ 0.6062146700000000, 0.7500000000000000, 0.1997021200000000 ]
mass: 26.981539
- symbol: Al # 58
coordinates: [ 0.3937853300000000, 0.2500000000000000, 0.8002978800000000 ]
mass: 26.981539
- symbol: Al # 59
coordinates: [ 0.8937853300000000, 0.2500000000000000, 0.6997021200000000 ]
mass: 26.981539
- symbol: Al # 60
coordinates: [ 0.1062146700000000, 0.7500000000000000, 0.3002978800000000 ]
mass: 26.981539
- symbol: Al # 61
coordinates: [ 0.2511431500000000, 0.4975537800000000, 0.6884099700000000 ]
mass: 26.981539
- symbol: Al # 62
coordinates: [ 0.7488568500000000, 0.9975537799999999, 0.3115900300000000 ]
mass: 26.981539
- symbol: Al # 63
coordinates: [ 0.2488568500000000, 0.5024462200000001, 0.1884099700000000 ]
mass: 26.981539
- symbol: Al # 64
coordinates: [ 0.7511431500000000, 0.0024462200000000, 0.8115900300000000 ]
mass: 26.981539
- symbol: Al # 65
coordinates: [ 0.7488568500000000, 0.5024462200000001, 0.3115900300000000 ]
mass: 26.981539
- symbol: Al # 66
coordinates: [ 0.2511431500000000, 0.0024462200000000, 0.6884099700000000 ]
mass: 26.981539
- symbol: Al # 67
coordinates: [ 0.7511431500000000, 0.4975537800000000, 0.8115900300000000 ]
mass: 26.981539
- symbol: Al # 68
coordinates: [ 0.2488568500000000, 0.9975537799999999, 0.1884099700000000 ]
mass: 26.981539
- symbol: Si # 69
coordinates: [ 0.6602013500000000, 0.2500000000000000, 0.0639272200000000 ]
mass: 28.085500
- symbol: Si # 70
coordinates: [ 0.3397986500000000, 0.7500000000000000, 0.9360727800000000 ]
mass: 28.085500
- symbol: Si # 71
coordinates: [ 0.8397986500000000, 0.7500000000000000, 0.5639272200000000 ]
mass: 28.085500
- symbol: Si # 72
coordinates: [ 0.1602013500000000, 0.2500000000000000, 0.4360727800000000 ]
mass: 28.085500
- symbol: Si # 73
coordinates: [ 0.9104942800000000, 0.7500000000000000, 0.2198008500000000 ]
mass: 28.085500
- symbol: Si # 74
coordinates: [ 0.0895057200000000, 0.2500000000000000, 0.7801991500000000 ]
mass: 28.085500
- symbol: Si # 75
coordinates: [ 0.5895057200000000, 0.2500000000000000, 0.7198008500000000 ]
mass: 28.085500
- symbol: Si # 76
coordinates: [ 0.4104942800000000, 0.7500000000000000, 0.2801991500000000 ]
mass: 28.085500
- symbol: Si # 77
coordinates: [ 0.5808723000000000, 0.2500000000000000, 0.3917393200000000 ]
mass: 28.085500
- symbol: Si # 78
coordinates: [ 0.4191277000000000, 0.7500000000000000, 0.6082606800000000 ]
mass: 28.085500
- symbol: Si # 79
coordinates: [ 0.9191277000000000, 0.7500000000000000, 0.8917393200000000 ]
mass: 28.085500
- symbol: Si # 80
coordinates: [ 0.0808723000000000, 0.2500000000000000, 0.1082606800000000 ]
mass: 28.085500
- symbol: Ca # 81
coordinates: [ 0.9508985800000000, 0.2500000000000000, 0.3861321300000000 ]
mass: 40.078000
- symbol: Ca # 82
coordinates: [ 0.0491014200000000, 0.7500000000000000, 0.6138678700000000 ]
mass: 40.078000
- symbol: Ca # 83
coordinates: [ 0.5491014200000000, 0.7500000000000000, 0.8861321300000000 ]
mass: 40.078000
- symbol: Ca # 84
coordinates: [ 0.4508985800000000, 0.2500000000000000, 0.1138678700000000 ]
mass: 40.078000
- symbol: Ca # 85
coordinates: [ 0.8662296500000000, 0.2500000000000000, 0.0657115700000000 ]
mass: 40.078000
- symbol: Ca # 86
coordinates: [ 0.1337703500000000, 0.7500000000000000, 0.9342884299999999 ]
mass: 40.078000
- symbol: Ca # 87
coordinates: [ 0.6337703500000000, 0.7500000000000000, 0.5657115700000001 ]
mass: 40.078000
- symbol: Ca # 88
coordinates: [ 0.3662296500000000, 0.2500000000000000, 0.4342884300000000 ]
mass: 40.078000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
Citation
-----------
.. _the Materials Project: https://www.materialsproject.org/
.. _the Materials Project citation: https://materialsproject.org/citing
.. _SeeK-path: http://materialscloud.org/tools/seekpath
..
The initial crystal structure used to perform phonon calculation is
obtained from `the Materials Project`_. The phonon band structure
paths are determined using `SeeK-path`_. More details about how to
obtain the crystal structure, how to determine the band structure
paths, and those citations are found at
:ref:`crystal_structure_and_citation`.
License
--------------
The contents of this web page are licensed under a `Creative Commons
4.0 Attribution International License
`_.
.. image :: https://i.creativecommons.org/l/by/4.0/88x31.png
:target: http://creativecommons.org/licenses/by/4.0/
:alt: license